Crystallography Open Database

Information card for entry 4121365

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Structure parameters

Chemical name	PTA-PB-166-03_7279
Formula	C36 H61 B2 F8 N4 P
Calculated formula	C36 H61 B2 F8 N4 P
Title of publication	Polycationic Ligands in Gold Catalysis: Synthesis and Applications of Extremely π-Acidic Catalysts
Authors of publication	Javier Carreras; Gopinadhanpillai Gopakumar; Liangu Gu; Ana Gimeno; Pawel Linowski; Jekaterina Petuškova; Walter Thiel; Manuel Alcarazo
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18815 - 18823
a	45.8483 ± 0.0014 Å
b	11.6679 ± 0.0003 Å
c	15.3567 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	8215.1 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0895
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.1689
Weighted residual factors for all reflections included in the refinement	0.1718
Goodness-of-fit parameter for all reflections included in the refinement	2.065
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	Cu-Kα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121365.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4121365.cif
107569	2014-03-20	cif/ Adding structures of 4121365 via cif-deposit CGI script.	4121365.cif